2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

C29H37ClN6O3 — CID 86724600

IUPAC2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3c(N(C)C)c(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H37ClN6O3/c1-17-7-9-18(10-8-17)16-36-27-23(19-13-20(30)15-31-14-19)32-25(28(37)38)26(34(2)3)24(27)33-29(36)35-11-12-39-22-6-4-5-21(22)35/h13-15,17-18,21-22H,4-12,16H2,1-3H3,(H,37,38)/t17?,18?,21-,22-/m1/s1
InChIKeyFRMLMWRFFZHYID-ODMAOCJESA-N
MW553.11 g/mol
LogP5.49
Rot. Bonds6

About 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 86724600) has the molecular formula C29H37ClN6O3 and a molecular weight of 553.11 g/mol. Its IUPAC name is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID86724600
Molecular FormulaC29H37ClN6O3
Molecular Weight553.11 g/mol
Exact Mass552.26
IUPAC Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3c(N(C)C)c(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H37ClN6O3/c1-17-7-9-18(10-8-17)16-36-27-23(19-13-20(30)15-31-14-19)32-25(28(37)38)26(34(2)3)24(27)33-29(36)35-11-12-39-22-6-4-5-21(22)35/h13-15,17-18,21-22H,4-12,16H2,1-3H3,(H,37,38)/t17?,18?,21-,22-/m1/s1
InChIKeyFRMLMWRFFZHYID-ODMAOCJESA-N
XLogP5.49
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (CID 86724600) is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3c(N(C)C)c(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is FRMLMWRFFZHYID-ODMAOCJESA-N. The full InChI is InChI=1S/C29H37ClN6O3/c1-17-7-9-18(10-8-17)16-36-27-23(19-13-20(30)15-31-14-19)32-25(28(37)38)26(34(2)3)24(27)33-29(36)35-11-12-39-22-6-4-5-21(22)35/h13-15,17-18,21-22H,4-12,16H2,1-3H3,(H,37,38)/t17?,18?,21-,22-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 553.11 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-(dimethylamino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 86724600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).